[gmx-users] Difference between command pdb2gmx and pdb2gmx_d

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 18 00:00:20 CET 2009

Peggy Yao wrote:
> Dear all,
> In the manual, almost all commands have 2 versions: command and 
> command_d. For example, pdb2gmx, and pdb2gmx_d. What is the difference? 
> I searched in both the manual and the internet, but was not able to find 
> the answer.

You can check by using both the single- and double-precision versions and doing 
a diff on the output files (.top and .gro).  Coordinates may be written in 
double-precision, but you'd easily be able to see that from the .gro file.


> Thanks!
> Peggy
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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